REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l6o_1_A DATA FIRST_RESID 252 DATA SEQUENCE IITVTLNXEK YNFLGISIVG QSNERGDGGI YIGSIXKGGA VAADGRIEPG DATA SEQUENCE DXLLQVNDIN FENXSNDDAV RVLRDIVHKP GPIVLTVAKL EHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 252 I HA 0.000 nan 4.170 nan 0.000 0.288 252 I C 0.000 176.112 176.117 -0.008 0.000 1.063 252 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 252 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 253 I N 3.123 123.687 120.570 -0.010 0.000 2.769 253 I HA 0.432 4.602 4.170 0.000 0.000 0.298 253 I C -0.619 175.487 176.117 -0.018 0.000 1.128 253 I CA -0.521 60.772 61.300 -0.011 0.000 1.031 253 I CB 2.849 40.846 38.000 -0.005 0.000 1.235 253 I HN 0.454 nan 8.210 nan 0.000 0.423 254 T N 4.762 119.305 114.554 -0.019 0.000 2.815 254 T HA 0.471 4.821 4.350 0.000 0.000 0.289 254 T C -0.800 173.887 174.700 -0.022 0.000 1.000 254 T CA -0.405 61.680 62.100 -0.025 0.000 0.958 254 T CB 1.181 70.033 68.868 -0.027 0.000 0.944 254 T HN 0.394 nan 8.240 nan 0.000 0.442 255 V N 2.312 122.212 119.914 -0.023 0.000 2.628 255 V HA 0.848 4.968 4.120 0.000 0.000 0.306 255 V C -0.166 175.915 176.094 -0.022 0.000 1.045 255 V CA -0.509 61.778 62.300 -0.021 0.000 0.905 255 V CB 2.020 33.831 31.823 -0.021 0.000 0.997 255 V HN 0.713 nan 8.190 nan 0.000 0.436 256 T N 6.378 120.921 114.554 -0.019 0.000 2.756 256 T HA 0.631 4.981 4.350 0.000 0.000 0.290 256 T C -0.609 174.083 174.700 -0.014 0.000 0.985 256 T CA -0.315 61.776 62.100 -0.015 0.000 0.955 256 T CB 0.075 68.936 68.868 -0.012 0.000 0.930 256 T HN 0.698 nan 8.240 nan 0.000 0.451 257 L N 5.807 127.022 121.223 -0.014 0.000 2.295 257 L HA 0.519 4.859 4.340 0.000 0.000 0.285 257 L C 0.970 177.845 176.870 0.008 0.000 1.035 257 L CA -0.915 53.914 54.840 -0.018 0.000 0.806 257 L CB 1.358 43.400 42.059 -0.028 0.000 1.214 257 L HN 0.613 nan 8.230 nan 0.000 0.426 261 K N 0.277 120.611 120.400 -0.110 0.000 2.057 261 K HA -0.002 4.318 4.320 0.000 0.000 0.206 261 K C 0.248 176.618 176.600 -0.384 0.000 1.050 261 K CA 0.902 57.025 56.287 -0.274 0.000 0.935 261 K CB 0.082 32.330 32.500 -0.419 0.000 0.715 261 K HN -0.094 nan 8.250 nan 0.000 0.439 262 Y N 0.811 121.044 120.300 -0.113 0.000 2.301 262 Y HA 0.114 4.664 4.550 0.000 0.000 0.325 262 Y C 1.004 176.816 175.900 -0.147 0.000 1.203 262 Y CA -0.674 57.314 58.100 -0.187 0.000 1.255 262 Y CB 0.939 39.248 38.460 -0.252 0.000 1.232 262 Y HN 0.050 nan 8.280 nan 0.000 0.501 263 N N 1.875 120.558 118.700 -0.028 0.000 2.236 263 N HA 0.090 4.830 4.740 0.000 0.000 0.196 263 N C -1.022 174.601 175.510 0.188 0.000 1.114 263 N CA 0.364 53.461 53.050 0.077 0.000 0.859 263 N CB 0.361 38.953 38.487 0.176 0.000 0.982 263 N HN 0.564 nan 8.380 nan 0.000 0.493 264 F N -3.175 116.806 119.950 0.052 0.000 2.719 264 F HA 0.382 4.909 4.527 0.000 0.000 0.309 264 F C 0.190 176.000 175.800 0.017 0.000 1.138 264 F CA -1.089 56.922 58.000 0.018 0.000 0.943 264 F CB 0.626 39.631 39.000 0.008 0.000 1.304 264 F HN -0.353 nan 8.300 nan 0.000 0.445 265 L N 1.706 123.066 121.223 0.227 0.000 2.209 265 L HA 0.304 4.644 4.340 0.000 0.000 0.207 265 L C 1.562 178.499 176.870 0.112 0.000 1.094 265 L CA 0.796 55.682 54.840 0.076 0.000 0.790 265 L CB -0.723 41.381 42.059 0.076 0.000 0.932 265 L HN 1.275 nan 8.230 nan 0.000 0.447 266 G N 1.818 110.871 108.800 0.422 0.000 2.182 266 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 266 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 266 G C 0.108 175.106 174.900 0.162 0.000 1.042 266 G CA 0.413 45.733 45.100 0.368 0.000 0.775 266 G HN 0.453 nan 8.290 nan 0.000 0.501 267 I N -1.272 119.376 120.570 0.131 0.000 2.509 267 I HA 0.826 4.997 4.170 0.000 0.000 0.293 267 I C 0.257 176.416 176.117 0.070 0.000 1.020 267 I CA -0.438 60.914 61.300 0.086 0.000 1.088 267 I CB 2.148 40.191 38.000 0.072 0.000 1.267 267 I HN 0.300 nan 8.210 nan 0.000 0.430 268 S N 7.074 122.807 115.700 0.056 0.000 2.616 268 S HA 0.661 5.131 4.470 0.000 0.000 0.277 268 S C -0.293 174.340 174.600 0.055 0.000 1.234 268 S CA -0.793 57.435 58.200 0.046 0.000 1.028 268 S CB 1.693 64.913 63.200 0.034 0.000 0.988 268 S HN 0.568 nan 8.310 nan 0.000 0.522 269 I N 2.534 123.132 120.570 0.047 0.000 2.382 269 I HA 0.347 4.517 4.170 0.000 0.000 0.285 269 I C -0.760 175.388 176.117 0.052 0.000 1.007 269 I CA -0.757 60.575 61.300 0.053 0.000 1.142 269 I CB 1.108 39.127 38.000 0.031 0.000 1.289 269 I HN 0.466 nan 8.210 nan 0.000 0.453 270 V N 5.085 125.051 119.914 0.087 0.000 2.398 270 V HA 0.625 4.745 4.120 0.000 0.000 0.286 270 V C 0.734 176.921 176.094 0.155 0.000 1.026 270 V CA -0.583 61.771 62.300 0.090 0.000 0.868 270 V CB 1.727 33.591 31.823 0.067 0.000 0.982 270 V HN 0.891 nan 8.190 nan 0.000 0.443 271 G N 3.379 112.238 108.800 0.098 0.000 2.319 271 G HA2 0.496 4.456 3.960 0.000 0.000 0.308 271 G HA3 0.496 4.456 3.960 0.000 0.000 0.308 271 G C -0.578 174.384 174.900 0.104 0.000 1.117 271 G CA -0.345 44.814 45.100 0.099 0.000 0.903 271 G HN 0.669 nan 8.290 nan 0.000 0.436 272 Q N 1.437 121.337 119.800 0.168 0.000 2.278 272 Q HA 0.568 4.908 4.340 0.000 0.000 0.257 272 Q C -0.668 175.387 176.000 0.091 0.000 0.928 272 Q CA -0.412 55.476 55.803 0.143 0.000 0.932 272 Q CB 1.081 29.965 28.738 0.243 0.000 1.221 272 Q HN 0.474 nan 8.270 nan 0.000 0.434 273 S N 3.140 118.872 115.700 0.054 0.000 2.535 273 S HA 0.552 5.022 4.470 0.000 0.000 0.272 273 S C -1.640 172.975 174.600 0.024 0.000 1.149 273 S CA -0.675 57.547 58.200 0.036 0.000 0.888 273 S CB 1.485 64.699 63.200 0.023 0.000 1.110 273 S HN 0.880 nan 8.310 nan 0.000 0.463 274 N N 0.910 119.624 118.700 0.022 0.000 3.343 274 N HA 0.412 5.152 4.740 0.000 0.000 0.330 274 N C 0.223 175.740 175.510 0.013 0.000 1.560 274 N CA -0.535 52.525 53.050 0.017 0.000 0.752 274 N CB 0.785 39.285 38.487 0.022 0.000 1.863 274 N HN 0.597 nan 8.380 nan 0.000 0.636 275 E N -0.540 119.667 120.200 0.011 0.000 2.463 275 E HA -0.059 4.291 4.350 0.000 0.000 0.201 275 E C 0.715 177.321 176.600 0.010 0.000 1.045 275 E CA 0.659 57.064 56.400 0.009 0.000 0.872 275 E CB 0.236 29.941 29.700 0.007 0.000 0.797 275 E HN 0.239 nan 8.360 nan 0.000 0.538 276 R N -1.463 119.045 120.500 0.013 0.000 2.164 276 R HA 0.112 4.452 4.340 0.000 0.000 0.198 276 R C 1.715 178.023 176.300 0.014 0.000 1.028 276 R CA 0.985 57.093 56.100 0.013 0.000 1.083 276 R CB 0.042 30.352 30.300 0.016 0.000 1.026 276 R HN 0.261 nan 8.270 nan 0.000 0.514 277 G N 2.308 111.119 108.800 0.018 0.000 2.212 277 G HA2 -0.351 3.609 3.960 0.000 0.000 0.266 277 G HA3 -0.351 3.609 3.960 0.000 0.000 0.266 277 G C 0.255 175.168 174.900 0.022 0.000 0.978 277 G CA 0.914 46.026 45.100 0.019 0.000 0.632 277 G HN 0.536 nan 8.290 nan 0.000 0.537 278 D N 0.748 121.161 120.400 0.021 0.000 2.396 278 D HA 0.389 5.029 4.640 0.000 0.000 0.255 278 D C 1.858 178.178 176.300 0.034 0.000 1.224 278 D CA 1.048 55.060 54.000 0.021 0.000 0.894 278 D CB -0.512 40.300 40.800 0.018 0.000 0.939 278 D HN 0.487 nan 8.370 nan 0.000 0.506 279 G N 0.085 108.919 108.800 0.057 0.000 2.469 279 G HA2 0.194 4.154 3.960 0.000 0.000 0.219 279 G HA3 0.194 4.154 3.960 0.000 0.000 0.219 279 G C 0.992 175.924 174.900 0.054 0.000 1.150 279 G CA 0.351 45.508 45.100 0.095 0.000 0.763 279 G HN 0.936 nan 8.290 nan 0.000 0.561 280 G N -0.994 107.813 108.800 0.012 0.000 2.384 280 G HA2 0.268 4.229 3.960 0.000 0.000 0.668 280 G HA3 0.268 4.229 3.960 0.000 0.000 0.668 280 G C -0.671 174.149 174.900 -0.134 0.000 1.280 280 G CA -0.389 44.647 45.100 -0.107 0.000 0.992 280 G HN 1.187 nan 8.290 nan 0.000 0.512 281 I N -2.759 117.648 120.570 -0.270 0.000 2.647 281 I HA 0.867 5.037 4.170 0.000 0.000 0.295 281 I C -0.966 174.982 176.117 -0.283 0.000 1.078 281 I CA -1.385 59.832 61.300 -0.138 0.000 1.048 281 I CB 2.109 40.059 38.000 -0.083 0.000 1.239 281 I HN 0.581 nan 8.210 nan 0.000 0.421 282 Y N 4.215 124.530 120.300 0.026 0.000 2.602 282 Y HA 0.593 5.143 4.550 0.000 0.000 0.342 282 Y C -0.073 175.843 175.900 0.027 0.000 1.029 282 Y CA -1.326 56.792 58.100 0.030 0.000 1.080 282 Y CB 1.471 39.943 38.460 0.019 0.000 1.284 282 Y HN 0.330 nan 8.280 nan 0.000 0.485 283 I N 2.002 122.690 120.570 0.196 0.000 2.396 283 I HA 0.122 4.292 4.170 0.000 0.000 0.289 283 I C 1.085 177.263 176.117 0.101 0.000 1.056 283 I CA 0.416 61.789 61.300 0.121 0.000 1.365 283 I CB 0.480 38.537 38.000 0.096 0.000 1.407 283 I HN 1.019 nan 8.210 nan 0.000 0.509 284 G N 5.492 114.335 108.800 0.072 0.000 2.447 284 G HA2 0.054 4.014 3.960 0.000 0.000 0.211 284 G HA3 0.054 4.014 3.960 0.000 0.000 0.211 284 G C 0.386 175.305 174.900 0.031 0.000 1.184 284 G CA 0.449 45.573 45.100 0.039 0.000 0.813 284 G HN 0.637 nan 8.290 nan 0.000 0.540 285 S N -1.293 114.428 115.700 0.036 0.000 2.607 285 S HA 0.751 5.221 4.470 0.000 0.000 0.273 285 S C -0.963 173.661 174.600 0.040 0.000 1.148 285 S CA -0.874 57.345 58.200 0.031 0.000 0.833 285 S CB 2.129 65.343 63.200 0.025 0.000 1.130 285 S HN 0.094 nan 8.310 nan 0.000 0.470 289 G N 0.837 109.677 108.800 0.067 0.000 2.284 289 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 289 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 289 G C 0.470 175.303 174.900 -0.112 0.000 1.009 289 G CA 0.118 45.274 45.100 0.093 0.000 0.625 289 G HN 1.030 nan 8.290 nan 0.000 0.501 290 G N -0.515 108.152 108.800 -0.223 0.000 2.522 290 G HA2 0.694 4.654 3.960 0.000 0.000 0.304 290 G HA3 0.694 4.654 3.960 0.000 0.000 0.304 290 G C 1.228 175.701 174.900 -0.711 0.000 1.210 290 G CA 0.781 45.542 45.100 -0.566 0.000 0.960 290 G HN 1.228 nan 8.290 nan 0.000 0.497 291 A N -0.606 121.765 122.820 -0.748 0.000 2.019 291 A HA 0.035 4.355 4.320 0.000 0.000 0.219 291 A C 2.407 179.725 177.584 -0.443 0.000 1.164 291 A CA 1.736 53.283 52.037 -0.816 0.000 0.644 291 A CB -0.416 18.347 19.000 -0.395 0.000 0.805 291 A HN 0.480 nan 8.150 nan 0.000 0.449 292 V N -0.322 119.437 119.914 -0.257 0.000 2.379 292 V HA -0.191 3.929 4.120 0.000 0.000 0.245 292 V C 3.038 179.053 176.094 -0.131 0.000 1.044 292 V CA 1.688 63.902 62.300 -0.143 0.000 1.036 292 V CB -1.110 30.679 31.823 -0.058 0.000 0.664 292 V HN 0.593 nan 8.190 nan 0.000 0.453 293 A N 0.123 122.866 122.820 -0.129 0.000 1.986 293 A HA -0.178 4.143 4.320 0.000 0.000 0.220 293 A C 2.308 179.826 177.584 -0.110 0.000 1.171 293 A CA 2.127 54.109 52.037 -0.092 0.000 0.640 293 A CB -0.641 18.327 19.000 -0.053 0.000 0.811 293 A HN 0.600 nan 8.150 nan 0.000 0.451 294 A N -0.671 122.025 122.820 -0.205 0.000 2.119 294 A HA -0.082 4.238 4.320 0.000 0.000 0.217 294 A C 1.846 179.370 177.584 -0.101 0.000 1.153 294 A CA 1.561 53.504 52.037 -0.157 0.000 0.692 294 A CB -0.298 18.539 19.000 -0.271 0.000 0.799 294 A HN 0.658 nan 8.150 nan 0.000 0.458 295 D N -1.767 118.565 120.400 -0.113 0.000 2.301 295 D HA 0.152 4.792 4.640 0.000 0.000 0.206 295 D C 1.470 177.747 176.300 -0.039 0.000 0.979 295 D CA 1.508 55.470 54.000 -0.063 0.000 0.874 295 D CB 0.178 40.939 40.800 -0.065 0.000 0.968 295 D HN 0.504 nan 8.370 nan 0.000 0.510 296 G N 1.368 110.145 108.800 -0.038 0.000 2.299 296 G HA2 -0.343 3.617 3.960 0.000 0.000 0.237 296 G HA3 -0.343 3.617 3.960 0.000 0.000 0.237 296 G C 1.520 176.413 174.900 -0.013 0.000 1.027 296 G CA 0.430 45.518 45.100 -0.021 0.000 0.619 296 G HN 0.384 nan 8.290 nan 0.000 0.513 297 R N 0.096 120.587 120.500 -0.015 0.000 2.062 297 R HA 0.284 4.624 4.340 0.000 0.000 0.229 297 R C 1.460 177.760 176.300 -0.000 0.000 1.128 297 R CA 0.950 57.046 56.100 -0.007 0.000 0.960 297 R CB -0.103 30.192 30.300 -0.009 0.000 0.855 297 R HN 0.490 nan 8.270 nan 0.000 0.432 298 I N 1.830 122.400 120.570 -0.001 0.000 2.638 298 I HA 0.007 4.177 4.170 0.000 0.000 0.286 298 I C 0.357 176.482 176.117 0.014 0.000 1.088 298 I CA 0.090 61.396 61.300 0.009 0.000 1.397 298 I CB 0.850 38.854 38.000 0.006 0.000 1.414 298 I HN 0.284 nan 8.210 nan 0.000 0.566 299 E N 6.221 126.436 120.200 0.025 0.000 2.416 299 E HA 0.555 4.905 4.350 0.000 0.000 0.273 299 E C -2.856 173.767 176.600 0.038 0.000 0.935 299 E CA -2.491 53.925 56.400 0.027 0.000 0.784 299 E CB 1.777 31.491 29.700 0.023 0.000 1.301 299 E HN 0.127 nan 8.360 nan 0.000 0.454 300 P HA 0.101 nan 4.420 nan 0.000 0.268 300 P C 0.627 177.951 177.300 0.040 0.000 1.205 300 P CA 1.509 64.631 63.100 0.037 0.000 0.771 300 P CB 0.680 32.390 31.700 0.018 0.000 0.858 301 G N 1.480 110.317 108.800 0.062 0.000 2.258 301 G HA2 -0.208 3.752 3.960 0.000 0.000 0.233 301 G HA3 -0.208 3.752 3.960 0.000 0.000 0.233 301 G C 0.279 175.294 174.900 0.191 0.000 1.006 301 G CA -0.047 45.093 45.100 0.067 0.000 0.620 301 G HN 0.502 nan 8.290 nan 0.000 0.511 305 L N 1.763 122.980 121.223 -0.011 0.000 2.316 305 L HA 0.328 4.668 4.340 0.000 0.000 0.207 305 L C 0.330 177.043 176.870 -0.262 0.000 1.070 305 L CA 0.481 55.283 54.840 -0.063 0.000 0.820 305 L CB 0.307 42.321 42.059 -0.074 0.000 0.992 305 L HN 0.603 nan 8.230 nan 0.000 0.466 306 Q N -0.171 119.388 119.800 -0.401 0.000 2.438 306 Q HA 0.489 4.829 4.340 0.000 0.000 0.272 306 Q C -1.994 173.680 176.000 -0.544 0.000 0.994 306 Q CA -0.365 55.026 55.803 -0.686 0.000 0.887 306 Q CB 2.837 31.377 28.738 -0.331 0.000 1.432 306 Q HN -0.155 nan 8.270 nan 0.000 0.392 307 V N 3.726 123.259 119.914 -0.634 0.000 2.588 307 V HA 0.390 4.510 4.120 0.000 0.000 0.304 307 V C -0.181 175.814 176.094 -0.166 0.000 1.042 307 V CA -0.640 61.491 62.300 -0.283 0.000 0.877 307 V CB 1.648 33.418 31.823 -0.089 0.000 0.996 307 V HN 1.052 nan 8.190 nan 0.000 0.425 308 N N 4.672 123.316 118.700 -0.094 0.000 2.689 308 N HA -0.251 4.489 4.740 0.000 0.000 0.263 308 N C 0.114 175.583 175.510 -0.068 0.000 0.987 308 N CA 0.693 53.709 53.050 -0.057 0.000 0.782 308 N CB -0.406 38.070 38.487 -0.019 0.000 0.903 308 N HN 0.958 nan 8.380 nan 0.000 0.547 309 D N -2.143 118.201 120.400 -0.092 0.000 2.655 309 D HA -0.185 4.455 4.640 0.000 0.000 0.219 309 D C 0.253 176.496 176.300 -0.094 0.000 1.241 309 D CA 1.493 55.446 54.000 -0.078 0.000 1.868 309 D CB -0.851 39.923 40.800 -0.042 0.000 1.358 309 D HN 0.421 nan 8.370 nan 0.000 0.583 310 I N 2.086 122.586 120.570 -0.116 0.000 2.496 310 I HA 0.142 4.312 4.170 0.000 0.000 0.285 310 I C 0.751 176.715 176.117 -0.254 0.000 1.080 310 I CA -0.161 61.077 61.300 -0.104 0.000 1.404 310 I CB 0.627 38.634 38.000 0.012 0.000 1.403 310 I HN 0.098 nan 8.210 nan 0.000 0.539 311 N N 5.375 123.999 118.700 -0.126 0.000 2.438 311 N HA 0.302 5.042 4.740 0.000 0.000 0.282 311 N C -0.216 175.308 175.510 0.023 0.000 1.037 311 N CA -0.406 52.553 53.050 -0.151 0.000 0.942 311 N CB 0.744 39.186 38.487 -0.075 0.000 1.136 311 N HN 0.480 nan 8.380 nan 0.000 0.481 312 F N 0.672 120.608 119.950 -0.025 0.000 2.678 312 F HA 0.203 4.730 4.527 0.000 0.000 0.305 312 F C 1.332 177.112 175.800 -0.034 0.000 1.090 312 F CA -0.398 57.585 58.000 -0.029 0.000 1.272 312 F CB 0.469 39.445 39.000 -0.039 0.000 1.060 312 F HN 0.545 nan 8.300 nan 0.000 0.576 313 E N 0.861 121.146 120.200 0.143 0.000 2.209 313 E HA -0.129 4.221 4.350 0.000 0.000 0.196 313 E C 0.367 176.996 176.600 0.049 0.000 0.993 313 E CA 0.735 57.174 56.400 0.066 0.000 0.819 313 E CB -0.057 29.657 29.700 0.024 0.000 0.745 313 E HN 0.430 nan 8.360 nan 0.000 0.477 317 N N 1.567 120.232 118.700 -0.058 0.000 2.094 317 N HA -0.131 4.609 4.740 0.000 0.000 0.191 317 N C 0.839 176.284 175.510 -0.107 0.000 1.023 317 N CA 2.123 55.123 53.050 -0.082 0.000 0.857 317 N CB -0.646 37.816 38.487 -0.042 0.000 1.013 317 N HN 0.705 nan 8.380 nan 0.000 0.426 318 D N 0.417 120.771 120.400 -0.077 0.000 2.149 318 D HA -0.056 4.585 4.640 0.000 0.000 0.201 318 D C 1.213 177.455 176.300 -0.096 0.000 0.972 318 D CA 0.723 54.678 54.000 -0.075 0.000 0.835 318 D CB -0.225 40.546 40.800 -0.048 0.000 0.966 318 D HN 0.188 nan 8.370 nan 0.000 0.476 319 D N 0.177 120.521 120.400 -0.093 0.000 2.149 319 D HA -0.026 4.614 4.640 0.000 0.000 0.201 319 D C 1.988 178.181 176.300 -0.178 0.000 0.972 319 D CA 1.013 54.956 54.000 -0.095 0.000 0.835 319 D CB -0.266 40.503 40.800 -0.053 0.000 0.966 319 D HN 0.113 nan 8.370 nan 0.000 0.476 320 A N 0.484 123.130 122.820 -0.289 0.000 1.933 320 A HA -0.128 4.192 4.320 0.000 0.000 0.218 320 A C 2.441 179.647 177.584 -0.630 0.000 1.175 320 A CA 1.100 52.718 52.037 -0.697 0.000 0.628 320 A CB -0.586 17.860 19.000 -0.924 0.000 0.814 320 A HN 0.158 nan 8.150 nan 0.000 0.444 321 V N -0.472 119.232 119.914 -0.349 0.000 2.488 321 V HA -0.174 3.946 4.120 0.000 0.000 0.246 321 V C 2.535 178.545 176.094 -0.140 0.000 1.046 321 V CA 1.837 64.002 62.300 -0.224 0.000 1.053 321 V CB -0.711 31.031 31.823 -0.135 0.000 0.679 321 V HN 0.520 nan 8.190 nan 0.000 0.458 322 R N -0.463 119.964 120.500 -0.122 0.000 2.117 322 R HA -0.154 4.186 4.340 0.000 0.000 0.243 322 R C 2.191 178.466 176.300 -0.041 0.000 1.143 322 R CA 1.515 57.572 56.100 -0.072 0.000 0.968 322 R CB -0.490 29.774 30.300 -0.059 0.000 0.863 322 R HN 0.380 nan 8.270 nan 0.000 0.444 323 V N 0.852 120.738 119.914 -0.047 0.000 2.379 323 V HA -0.191 3.929 4.120 0.000 0.000 0.245 323 V C 2.090 178.237 176.094 0.088 0.000 1.044 323 V CA 1.266 63.588 62.300 0.036 0.000 1.036 323 V CB -0.383 31.514 31.823 0.123 0.000 0.664 323 V HN 0.235 nan 8.190 nan 0.000 0.453 324 L N 0.481 121.742 121.223 0.062 0.000 1.990 324 L HA -0.206 4.134 4.340 0.000 0.000 0.213 324 L C 2.564 179.499 176.870 0.108 0.000 1.072 324 L CA 2.057 56.979 54.840 0.136 0.000 0.755 324 L CB -0.731 41.379 42.059 0.085 0.000 0.889 324 L HN 0.189 nan 8.230 nan 0.000 0.432 325 R N -0.525 120.014 120.500 0.064 0.000 2.105 325 R HA -0.160 4.180 4.340 0.000 0.000 0.239 325 R C 1.856 178.229 176.300 0.121 0.000 1.135 325 R CA 1.577 57.730 56.100 0.089 0.000 0.967 325 R CB -0.472 29.819 30.300 -0.015 0.000 0.861 325 R HN 0.507 nan 8.270 nan 0.000 0.442 326 D N 0.098 120.539 120.400 0.068 0.000 2.277 326 D HA -0.048 4.592 4.640 0.000 0.000 0.208 326 D C 1.751 178.127 176.300 0.128 0.000 0.962 326 D CA 0.855 54.901 54.000 0.077 0.000 0.865 326 D CB 0.167 40.995 40.800 0.045 0.000 0.939 326 D HN 0.273 nan 8.370 nan 0.000 0.510 327 I N 0.184 120.830 120.570 0.127 0.000 2.584 327 I HA -0.128 4.043 4.170 0.000 0.000 0.255 327 I C 2.075 178.262 176.117 0.117 0.000 1.145 327 I CA 0.282 61.651 61.300 0.113 0.000 1.462 327 I CB 0.413 38.479 38.000 0.110 0.000 1.102 327 I HN -0.190 nan 8.210 nan 0.000 0.433 328 V N -0.044 119.956 119.914 0.143 0.000 3.141 328 V HA -0.226 3.894 4.120 0.000 0.000 0.265 328 V C 1.530 177.656 176.094 0.053 0.000 1.126 328 V CA 1.407 63.768 62.300 0.102 0.000 1.141 328 V CB -1.034 30.860 31.823 0.120 0.000 0.743 328 V HN 0.414 nan 8.190 nan 0.000 0.492 329 H N -0.475 118.626 119.070 0.051 0.000 2.536 329 H HA 0.282 4.838 4.556 0.000 0.000 0.276 329 H C 0.454 175.805 175.328 0.039 0.000 1.019 329 H CA 0.215 56.289 56.048 0.044 0.000 1.159 329 H CB 0.013 29.795 29.762 0.034 0.000 1.373 329 H HN 0.285 nan 8.280 nan 0.000 0.584 330 K N 0.025 120.475 120.400 0.085 0.000 2.466 330 K HA 0.362 4.682 4.320 0.000 0.000 0.260 330 K C -2.518 174.103 176.600 0.036 0.000 1.011 330 K CA -2.054 54.269 56.287 0.059 0.000 0.871 330 K CB 1.476 34.014 32.500 0.063 0.000 1.404 330 K HN -0.133 nan 8.250 nan 0.000 0.450 331 P HA 0.569 nan 4.420 nan 0.000 0.278 331 P C -0.568 176.744 177.300 0.020 0.000 1.258 331 P CA -0.394 62.718 63.100 0.020 0.000 0.811 331 P CB 0.984 32.694 31.700 0.017 0.000 1.063 332 G N 0.745 109.555 108.800 0.016 0.000 2.525 332 G HA2 0.058 4.018 3.960 0.000 0.000 0.685 332 G HA3 0.058 4.018 3.960 0.000 0.000 0.685 332 G C -3.039 171.870 174.900 0.015 0.000 1.285 332 G CA -0.896 44.213 45.100 0.015 0.000 0.849 332 G HN 0.666 nan 8.290 nan 0.000 0.653 333 P HA 0.549 nan 4.420 nan 0.000 0.272 333 P C -0.403 176.903 177.300 0.010 0.000 1.223 333 P CA -0.135 62.971 63.100 0.010 0.000 0.784 333 P CB 1.048 32.752 31.700 0.006 0.000 0.923 334 I N 1.541 122.116 120.570 0.008 0.000 2.439 334 I HA 0.218 4.388 4.170 0.000 0.000 0.285 334 I C -0.260 175.856 176.117 -0.003 0.000 1.021 334 I CA -1.111 60.195 61.300 0.009 0.000 1.091 334 I CB 2.271 40.282 38.000 0.019 0.000 1.242 334 I HN 0.033 nan 8.210 nan 0.000 0.439 335 V N 7.404 127.311 119.914 -0.012 0.000 2.427 335 V HA 0.523 4.643 4.120 0.000 0.000 0.286 335 V C -0.066 176.004 176.094 -0.040 0.000 1.034 335 V CA -0.454 61.831 62.300 -0.025 0.000 0.893 335 V CB 1.752 33.555 31.823 -0.032 0.000 0.982 335 V HN 0.473 nan 8.190 nan 0.000 0.452 336 L N 4.412 125.612 121.223 -0.038 0.000 2.381 336 L HA 0.823 5.163 4.340 0.000 0.000 0.268 336 L C -0.177 176.662 176.870 -0.051 0.000 0.997 336 L CA -0.453 54.360 54.840 -0.045 0.000 0.818 336 L CB 2.694 44.745 42.059 -0.013 0.000 1.310 336 L HN 0.754 nan 8.230 nan 0.000 0.416 337 T N -0.323 114.187 114.554 -0.075 0.000 2.893 337 T HA 0.765 5.115 4.350 0.000 0.000 0.293 337 T C -0.546 174.123 174.700 -0.051 0.000 1.027 337 T CA -0.821 61.243 62.100 -0.059 0.000 0.988 337 T CB 2.060 70.880 68.868 -0.081 0.000 1.043 337 T HN 0.507 nan 8.240 nan 0.000 0.461 338 V N -1.196 118.700 119.914 -0.029 0.000 3.078 338 V HA 1.018 5.138 4.120 0.000 0.000 0.311 338 V C -0.446 175.643 176.094 -0.009 0.000 1.138 338 V CA -1.462 60.829 62.300 -0.015 0.000 1.007 338 V CB 1.403 33.230 31.823 0.006 0.000 1.045 338 V HN 1.424 nan 8.190 nan 0.000 0.432 339 A N 2.888 125.705 122.820 -0.005 0.000 2.305 339 A HA 0.716 5.036 4.320 0.000 0.000 0.322 339 A C 0.045 177.650 177.584 0.034 0.000 1.187 339 A CA -0.849 51.194 52.037 0.010 0.000 0.825 339 A CB 0.675 19.679 19.000 0.008 0.000 1.164 339 A HN 0.888 nan 8.150 nan 0.000 0.498 340 K N 1.412 121.832 120.400 0.034 0.000 2.185 340 K HA 0.260 4.580 4.320 0.000 0.000 0.271 340 K C -0.364 176.273 176.600 0.062 0.000 1.013 340 K CA -0.697 55.618 56.287 0.046 0.000 0.943 340 K CB 1.115 33.636 32.500 0.035 0.000 0.998 340 K HN 0.590 nan 8.250 nan 0.000 0.468 341 L N 3.135 124.401 121.223 0.071 0.000 2.578 341 L HA -0.096 4.245 4.340 0.000 0.000 0.279 341 L C 0.477 177.383 176.870 0.060 0.000 1.227 341 L CA 1.013 55.895 54.840 0.069 0.000 0.900 341 L CB 0.151 42.239 42.059 0.048 0.000 1.144 341 L HN 0.504 nan 8.230 nan 0.000 0.496 342 E N 3.625 123.862 120.200 0.062 0.000 2.602 342 E HA 0.203 4.553 4.350 0.000 0.000 0.255 342 E C -0.187 176.461 176.600 0.079 0.000 1.268 342 E CA -0.463 55.982 56.400 0.074 0.000 1.007 342 E CB 0.645 30.387 29.700 0.070 0.000 1.208 342 E HN 0.687 nan 8.360 nan 0.000 0.584 343 H N -0.420 118.656 119.070 0.010 0.000 5.246 343 H HA 0.077 4.633 4.556 0.000 0.000 0.117 343 H C -0.342 174.966 175.328 -0.033 0.000 1.327 343 H CA -0.215 55.832 56.048 -0.001 0.000 0.393 343 H CB -0.135 29.640 29.762 0.022 0.000 1.660 343 H HN 0.471 nan 8.280 nan 0.000 0.203 344 H N 2.297 121.560 119.070 0.322 0.000 1.771 344 H HA -0.209 4.347 4.556 0.000 0.000 0.296 344 H C 0.026 175.080 175.328 -0.457 0.000 0.739 344 H CA 1.311 57.231 56.048 -0.214 0.000 0.999 344 H CB -1.431 28.008 29.762 -0.538 0.000 1.440 344 H HN 0.740 nan 8.280 nan 0.000 0.235 345 H N 0.000 119.174 119.070 0.173 0.000 2.539 345 H HA 0.000 4.556 4.556 0.000 0.000 0.296 345 H CA 0.000 56.065 56.048 0.029 0.000 1.023 345 H CB 0.000 29.745 29.762 -0.027 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496